Siddharth Sinha

5 Questions 5 Answers 0 Followers

Questions related from Siddharth Sinha

Install gromacs-mpci package?

Dear RG Members? I need to install mpci package on HPC cluster. Currently working on gromacs 5.0. Any suggestions?

12 December 2017 5,236 2 View

How to assign charge +2 to the Zn ion using auto dock tool?

I have to study the binding of the drug-enzyme complex with considering the zn ion in the protein, I am unable to assign the charge +2 to the zinc ion while docking, kindly help me knowing the...

07 July 2016 842 2 View

External validation of 3D-QSAR Model from an external dataset?

I need suggestions on how to perform the validation of the 3D-QSAR model apart from the test set i.e. by means of an external dataset from different source. The QSAR model has been generated using...

07 July 2016 4,510 3 View

Error gromacs : at the nvt stage of md simulations.

Hi I am performing a protein-inhibitor MD simulation study, and there is an error at the nvt equilibration stage. The error is: The sum of the two largest charge group radii (14.861315) is larger...

07 July 2016 5,402 1 View

What does this error in MD simulation Gromacs mean?

Got this error at the NVT step in MD simulations through gromacs 5.0 "16 particles communicated to PME rank 1 are more than 2/3rd times the cutt-off of the domain decomposition cell of their...

01 January 2016 497 3 View